MMsINC Database Search


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MMsINC code: MMs03174477

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(ccc1\C=C\c1ccc(N(CC)CC)cc1)cccc2

InChI:

InChI=1/C21H22N2/c1-3-23(4-2)20-15-10-17(11-16-20)9-13-19-14-12-18-7-5-6-8-21(18)22-19/h5-16H,3-4H2,1-2H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2102 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -4.95545	SlogP: 5.2514	Reactive groups: 0

Topological Properties
Globularity: 0.0184727	Sterimol/B1: 2.13151	Sterimol/B2: 2.43367	Sterimol/B3: 4.30999
Sterimol/B4: 6.29833	Sterimol/L: 18.3021

Surface and Volume Properties
Accessible surface: 614.643	Positive charged surface: 361.105	Negative charged surface: 247.051	Volume: 327.875
Hydrophobic surface: 532.841	Hydrophilic surface: 81.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.